45101432
  -OEChem-05201911263D

 39 41  0     1  0  0  0  0  0999 V2000
    2.7894   -0.3116   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.1425    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.3657   -0.8242 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1697    2.6927    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.6614    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    0.1765   -0.3582 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.0354   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5676   -1.0400   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2321   -0.1721   -0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0254    0.5059    0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402   -2.2526   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -1.6379    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.6647    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.0021    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -1.3016    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.1023   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -0.3463    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.8707   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    1.0548   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    0.7929   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.2856   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.3660    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    0.3001    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.9746   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.7808    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.7752    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -2.0914    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.6539    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -2.1838    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -0.9535   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.3791   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.6356   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -0.8607    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.5189    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.7463   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.1903   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    0.4740    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.3444   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    1.9321    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB15412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUQMLSGOTNKJKI-IZUQBHJASA-N/SDF?record_type=3d

> <SMILES>
CN1CCN(CC1)C(=O)C1[C@@H]2CC[C@@H](O2)C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1

> <INCHI_KEY>
JUQMLSGOTNKJKI-IZUQBHJASA-N

> <FORMULA>
C13H20N2O4

> <MOLECULAR_WEIGHT>
268.313

> <EXACT_MASS>
268.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.88935467990231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.260133913803703

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.477803838010168

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9999315066735703

> <JCHEM_PKA_STRONGEST_BASIC>
6.933757962725774

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
67.2724

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$